Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Partition coefficient

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
June 06, 2016 - August 05, 2016
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
GLP compliance:
yes
Type of method:
flask method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Batch n°: 4M408
- Analytical purity: 98.7%
- Expiry date: 31 December 2017
- Storage conditions: room temperature in the dark
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
-1.28
Temp.:
23 °C
pH:
11
Remarks on result:
other: experimental result
Key result
Type:
log Pow
Partition coefficient:
< -3.32
Temp.:
23 °C
pH:
7
Remarks on result:
other: calculated result
Details on results:
Preliminary test:
The log Pow was calculated to be -2.17.

Main Test:
The mean partition coefficient (Pow) of the test item has been determined to be 5.33 x E-2 at 23 ± 1°C (logPow = -1.28) at pH 11.

The n-octanol saturated water was adjusted to pH 11 to ensure the test item was partitioned in its non-ionized form. The test item has a predicted dissociation constant of 9.04+/-0.10 using ACD/I-Lab Web Service. As testing was carried out at pH 11, a correction was made to obtain an estimated log10 Pow value for the test item at an environmentally relevant pH (pH 7). The corrected log10 Pow was calculated using the following equation:
Corrected partition coefficient Dow = Pow / (1+10^(pKa-pH)) where:
pKa = 9.04
pH = 7

The Pow at pH7 was calculated at 4.82 x 10^-4 (logPow = -3.32).
However, the test item has a second, ACD/pKa predicted dissociation constant of 8.41 ± 0.10. Therefore, the corrected partition coefficient is less than 4.82 x E-4 (logPow < -3.32) at pH 7.
Conclusions:
The shake flask method at pH 11 was applied for the determination of the partition coefficient (Pow).
The Pow value of the test item has been determined to be 5.33 E-2 at 23 ± 1°C. This corresponds to a log Pow value of -1.28 at pH 11.
The corrected Pow at pH7 of the test item was calculated to be less than 4.82 E-4. This corresponds to a log Pow value of less than -3.32 at pH 7.

Description of key information

The shake flask method at pH 11 was applied for the determination of the partition coefficient (Pow).

The Pow value of the test item has been determined to be 5.33 E-2 at 23 ± 1°C. This corresponds to a log Pow value of  -1.28 at pH 11.

The corrected Pow at pH7 of the test item was calculated to be less than 4.82 E-4. This corresponds to a log Pow value of less than -3.32 at pH 7.

Key value for chemical safety assessment

Additional information